3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline

C12H17NO4S — CID 81207444

IUPAC3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CC1CCOC1
InChIInChI=1S/C12H17NO4S/c1-16-11-6-10(13)2-3-12(11)18(14,15)8-9-4-5-17-7-9/h2-3,6,9H,4-5,7-8,13H2,1H3
InChIKeyZIINXDJSQYRXFT-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.09
Rot. Bonds4

About 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline

3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline (PubChem CID 81207444) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline
PubChem CID81207444
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CC1CCOC1
InChIInChI=1S/C12H17NO4S/c1-16-11-6-10(13)2-3-12(11)18(14,15)8-9-4-5-17-7-9/h2-3,6,9H,4-5,7-8,13H2,1H3
InChIKeyZIINXDJSQYRXFT-UHFFFAOYSA-N
XLogP1.09
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylmethylsulfonyl)-3-methoxyaniline
CID 81206561
4-methoxy-3-(oxolan-3-ylmethoxy)aniline
CID 61313811
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
CID 81206714
4-cyclopentylsulfonyl-3-methoxyaniline
CID 81207041
4-(3-ethylcyclohexyl)sulfonyl-3-methoxyaniline
CID 81206562
4-amino-N-(dicyclopropylmethyl)-2-methoxybenzenesulfonamide
CID 61479238
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline?
The IUPAC name of 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline (CID 81207444) is 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline.
What is the SMILES notation for 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline?
The canonical SMILES for 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline is COc1cc(N)ccc1S(=O)(=O)CC1CCOC1.
What is the InChIKey of 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline?
The InChIKey is ZIINXDJSQYRXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-16-11-6-10(13)2-3-12(11)18(14,15)8-9-4-5-17-7-9/h2-3,6,9H,4-5,7-8,13H2,1H3.
What are the key properties of 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline?
3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline has a molecular weight of 271.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(oxolan-3-ylmethylsulfonyl)aniline is sourced from PubChem (CID 81207444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).